2-trimethylsilylethyl 4-[(5-bromo-1H-pyrrol-2-yl)-[5-[(4-methylphenyl)-[5-[(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]benzoate

C41H49BrN4O2Si — CID 11072648

IUPAC2-trimethylsilylethyl 4-[(5-bromo-1H-pyrrol-2-yl)-[5-[(4-methylphenyl)-[5-[(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]benzoate
SMILESCC1=NC(Cc2ccc(C(c3ccc(C)cc3)c3ccc(C(c4ccc(C(=O)OCC[Si](C)(C)C)cc4)c4ccc(Br)[nH]4)[nH]3)[nH]2)C(C)(C)C1
InChIInChI=1S/C41H49BrN4O2Si/c1-26-8-10-28(11-9-26)38(32-17-16-31(44-32)24-36-41(3,4)25-27(2)43-36)33-18-19-34(45-33)39(35-20-21-37(42)46-35)29-12-14-30(15-13-29)40(47)48-22-23-49(5,6)7/h8-21,36,38-39,44-46H,22-25H2,1-7H3
InChIKeyBWFKNZYHKUWAHV-UHFFFAOYSA-N
MW737.86 g/mol
LogP10.40
Rot. Bonds12

About 2-trimethylsilylethyl 4-[(5-bromo-1H-pyrrol-2-yl)-[5-[(4-methylphenyl)-[5-[(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]benzoate

2-trimethylsilylethyl 4-[(5-bromo-1H-pyrrol-2-yl)-[5-[(4-methylphenyl)-[5-[(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]benzoate (PubChem CID 11072648) has the molecular formula C41H49BrN4O2Si and a molecular weight of 737.86 g/mol. Its IUPAC name is 2-trimethylsilylethyl 4-[(5-bromo-1H-pyrrol-2-yl)-[5-[(4-methylphenyl)-[5-[(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]benzoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 4-[(5-bromo-1H-pyrrol-2-yl)-[5-[(4-methylphenyl)-[5-[(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]benzoate
PubChem CID11072648
Molecular FormulaC41H49BrN4O2Si
Molecular Weight737.86 g/mol
Exact Mass736.28
IUPAC Name2-trimethylsilylethyl 4-[(5-bromo-1H-pyrrol-2-yl)-[5-[(4-methylphenyl)-[5-[(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]benzoate
SMILESCC1=NC(Cc2ccc(C(c3ccc(C)cc3)c3ccc(C(c4ccc(C(=O)OCC[Si](C)(C)C)cc4)c4ccc(Br)[nH]4)[nH]3)[nH]2)C(C)(C)C1
InChIInChI=1S/C41H49BrN4O2Si/c1-26-8-10-28(11-9-26)38(32-17-16-31(44-32)24-36-41(3,4)25-27(2)43-36)33-18-19-34(45-33)39(35-20-21-37(42)46-35)29-12-14-30(15-13-29)40(47)48-22-23-49(5,6)7/h8-21,36,38-39,44-46H,22-25H2,1-7H3
InChIKeyBWFKNZYHKUWAHV-UHFFFAOYSA-N
XLogP10.40
TPSA86.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.86
LogP ≤ 510.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-trimethylsilylethyl 4-[(5-bromo-1H-pyrrol-2-yl)-[5-[(4-methylphenyl)-[5-[(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]benzoate with MolForge

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Related Compounds

2-trimethylsilylethyl 4-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoate
CID 10928999
2-trimethylsilylethyl 4-[bis[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]methyl]benzoate
CID 10908300
2-trimethylsilylethyl 4-hydroxybenzoate
CID 10847549
2-trimethylsilylethyl 4-iodobenzoate
CID 11290981
2-trimethylsilylethyl 4-(hydroxymethyl)benzoate
CID 178078646
2-trimethylsilylethyl 2-aminobenzoate
CID 154264553
2-trimethylsilylethyl 4-(2-chloro-2-oxoethyl)benzoate
CID 10804066
(4-methylphenyl)-oxido-(2-trimethylsilylethoxycarbonylamino)sulfanium
CID 171661696
[5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone
CID 11070775
[4-(2-trimethylsilylethoxycarbonyl)phenyl] 8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate
CID 22571575
4-[[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoic acid
CID 101056751
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 4-[(5-bromo-1H-pyrrol-2-yl)-[5-[(4-methylphenyl)-[5-[(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]benzoate?
The IUPAC name of 2-trimethylsilylethyl 4-[(5-bromo-1H-pyrrol-2-yl)-[5-[(4-methylphenyl)-[5-[(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]benzoate (CID 11072648) is 2-trimethylsilylethyl 4-[(5-bromo-1H-pyrrol-2-yl)-[5-[(4-methylphenyl)-[5-[(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]benzoate.
What is the SMILES notation for 2-trimethylsilylethyl 4-[(5-bromo-1H-pyrrol-2-yl)-[5-[(4-methylphenyl)-[5-[(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]benzoate?
The canonical SMILES for 2-trimethylsilylethyl 4-[(5-bromo-1H-pyrrol-2-yl)-[5-[(4-methylphenyl)-[5-[(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]benzoate is CC1=NC(Cc2ccc(C(c3ccc(C)cc3)c3ccc(C(c4ccc(C(=O)OCC[Si](C)(C)C)cc4)c4ccc(Br)[nH]4)[nH]3)[nH]2)C(C)(C)C1.
What is the InChIKey of 2-trimethylsilylethyl 4-[(5-bromo-1H-pyrrol-2-yl)-[5-[(4-methylphenyl)-[5-[(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]benzoate?
The InChIKey is BWFKNZYHKUWAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49BrN4O2Si/c1-26-8-10-28(11-9-26)38(32-17-16-31(44-32)24-36-41(3,4)25-27(2)43-36)33-18-19-34(45-33)39(35-20-21-37(42)46-35)29-12-14-30(15-13-29)40(47)48-22-23-49(5,6)7/h8-21,36,38-39,44-46H,22-25H2,1-7H3.
What are the key properties of 2-trimethylsilylethyl 4-[(5-bromo-1H-pyrrol-2-yl)-[5-[(4-methylphenyl)-[5-[(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]benzoate?
2-trimethylsilylethyl 4-[(5-bromo-1H-pyrrol-2-yl)-[5-[(4-methylphenyl)-[5-[(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]benzoate has a molecular weight of 737.86 g/mol, XLogP of 10.40, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 4-[(5-bromo-1H-pyrrol-2-yl)-[5-[(4-methylphenyl)-[5-[(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]benzoate is sourced from PubChem (CID 11072648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).